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Search term: MF = 'C_{17}H_{16}ClN_{3}O_{2}S'
ChemSpider 2D Image | 3-Amino-N-(5-chloro-2-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide | C17H16ClN3O2S

3-Amino-N-(5-chloro-2-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC17H16ClN3O2S
  • Average mass361.846 Da
  • Monoisotopic mass361.065186 Da
  • ChemSpider ID972180

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Amino-N-(5-chlor-2-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(5-chloro-2-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(5-chloro-2-méthoxyphényl)-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-(5-chloro-2-methoxyphenyl)-4,6-dimethyl- [ACD/Index Name]
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(5-chloro-2-methoxyphenyl )carboxamide
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(5-chloro-2-methoxyphenyl)carboxamide
332949-99-2 [RN]
MFCD02739726
NS-05700

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054024 [DBID]
ZINC00888453 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.6±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 43.34
ACD/KOC (pH 5.5): 234.39
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 582.02
ACD/KOC (pH 7.4): 3147.81
Polar Surface Area: 105 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 255.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.837
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1534 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -16.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.5104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7960  (months      )
   Biowin4 (Primary Survey Model) :   3.1974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0778
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4387
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 19.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  7.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6570 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.163E+004
      Log Koc:  4.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.848 (BCF = 70.5)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.961E+014  hours   (2.9E+013 days)
    Half-Life from Model Lake : 7.594E+015  hours   (3.164E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.37e-008       1.23         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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